Desacetyl glutaryl 7-aminocephalosporanic acid
PubChem CID: 6453255
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| Compound Synonyms | Desacetyl glutaryl 7-aminocephalosporanic acid, 55779-10-7, D-7-Aca, Desacetyl glutaryl 7-aca, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((4-carboxy-1-oxobutyl)amino)-3-(hydroxymethyl)-8-oxo-, (6R-trans)-, desacetyl glutaryl 7ACA, SCHEMBL7034181, DTXSID30204337, GRQXHIBWEUNUHL-BXKDBHETSA-N |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6R,7R)-7-(4-carboxybutanoylamino)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C13H16N2O7S |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRQXHIBWEUNUHL-BXKDBHETSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.696 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.523 |
| Compound Name | Desacetyl glutaryl 7-aminocephalosporanic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.068 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5112390000000007 |
| Inchi | InChI=1S/C13H16N2O7S/c16-4-6-5-23-12-9(11(20)15(12)10(6)13(21)22)14-7(17)2-1-3-8(18)19/h9,12,16H,1-5H2,(H,14,17)(H,18,19)(H,21,22)/t9-,12-/m1/s1 |
| Smiles | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCCC(=O)O)C(=O)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients